• The Elephant in the Room of Density Functional Theory Calculations 

      Jensen, Stig Rune; Saha, Santanu; Flores-Livas, Jose A; Huhn, William; Blum, Volker; Goedecker, Stefan; Frediani, Luca (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-03-14)
      Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed μHartree accuracy. These quasi-exact references allow us to quantify the accuracy of standard all-electron basis sets that are believed to be highly accurate for molecules, such as Gaussian-type ...